#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:50:16 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180520 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/89/7218908.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7218908
loop_
_publ_author_name
'He, Hongming'
'Du, Jianshi'
'Su, Hongmin'
'Yuan, Yinhong'
'Song, Yang'
'Sun, Fuxing'
_publ_section_title
;
 Four new metal--organic frameworks based on bi-, tetra-, penta-, and
 hexa-nuclear clusters derived from 5-(phenyldiazenyl)isophthalic acid:
 syntheses, structures and properties
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1201
_journal_paper_doi               10.1039/C4CE01837K
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C74 H74 Mn4 N14 O22, O'
_chemical_formula_sum            'C74 H74 Mn4 N14 O23'
_chemical_formula_weight         1747.23
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-08-27 deposited with the CCDC.
2014-11-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 102.968(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.744(7)
_cell_length_b                   16.525(8)
_cell_length_c                   19.870(9)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0.888
_cell_measurement_theta_min      0.789
_cell_volume                     4718(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1096
_diffrn_reflns_av_sigmaI/netI    0.1783
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25537
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.05
_exptl_absorpt_coefficient_mu    0.593
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Pale
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_platon_squeeze_details
;
;
_refine_diff_density_max         1.754
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.120
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1001
_refine_ls_number_reflns         13841
_refine_ls_number_restraints     1149
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.1774
_refine_ls_R_factor_gt           0.0983
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1378P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2620
_refine_ls_wR_factor_ref         0.2856
_reflns_number_gt                6418
_reflns_number_total             13841
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01837k2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7218907--7218910.cif.
;
_cod_original_sg_symbol_H-M      P21
_cod_database_code               7218908
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.7979(8) 0.4264(8) 0.3504(6) 0.0529(19) Uani 1 1 d U
C2 C 0.7613(7) 0.4477(7) 0.4128(5) 0.0483(17) Uani 1 1 d U
C3 C 0.7985(7) 0.4073(7) 0.4739(5) 0.0484(17) Uani 1 1 d U
H3 H 0.8458 0.3696 0.4752 0.058 Uiso 1 1 calc R
C4 C 0.7663(7) 0.4223(7) 0.5330(5) 0.0470(17) Uani 1 1 d U
C5 C 0.6968(7) 0.4780(7) 0.5303(5) 0.0477(18) Uani 1 1 d U
H5 H 0.6747 0.4892 0.5696 0.057 Uiso 1 1 calc R
C6 C 0.6600(8) 0.5172(8) 0.4695(6) 0.0538(17) Uani 1 1 d U
C7 C 0.6896(7) 0.5034(7) 0.4093(5) 0.0500(18) Uani 1 1 d U
H7 H 0.6630 0.5300 0.3684 0.060 Uiso 1 1 calc R
C8 C 0.7999(7) 0.3744(7) 0.5956(5) 0.0468(19) Uani 1 1 d U
C9 C 0.4827(5) 0.6346(5) 0.5138(4) 0.082(2) Uani 1 1 d GU
C10 C 0.4654(6) 0.6570(6) 0.5772(4) 0.093(2) Uani 1 1 d GU
H10 H 0.5074 0.6430 0.6179 0.112 Uiso 1 1 calc R
C11 C 0.3855(7) 0.7003(6) 0.5798(5) 0.098(2) Uani 1 1 d GU
H11 H 0.3739 0.7153 0.6222 0.117 Uiso 1 1 calc R
C12 C 0.3227(6) 0.7212(6) 0.5190(6) 0.0955(19) Uani 1 1 d GU
H12 H 0.2692 0.7502 0.5208 0.115 Uiso 1 1 calc R
C13 C 0.3400(6) 0.6988(6) 0.4556(5) 0.095(2) Uani 1 1 d GU
H13 H 0.2980 0.7128 0.4150 0.114 Uiso 1 1 calc R
C14 C 0.4199(6) 0.6555(6) 0.4531(4) 0.091(2) Uani 1 1 d GU
H14 H 0.4315 0.6405 0.4106 0.110 Uiso 1 1 calc R
C15 C 0.8977(8) 0.2000(7) 0.2193(6) 0.0504(16) Uani 1 1 d U
C16 C 0.8857(8) 0.1150(7) 0.2438(6) 0.0501(18) Uani 1 1 d U
C17 C 0.8053(8) 0.0980(7) 0.2671(6) 0.0570(19) Uani 1 1 d U
H17 H 0.7604 0.1373 0.2679 0.068 Uiso 1 1 calc R
C18 C 0.7959(8) 0.0199(8) 0.2890(6) 0.0591(17) Uani 1 1 d U
C19 C 0.8578(8) -0.0390(8) 0.2864(6) 0.0579(19) Uani 1 1 d U
H19 H 0.8482 -0.0913 0.3005 0.070 Uiso 1 1 calc R
C20 C 0.9377(8) -0.0196(7) 0.2617(6) 0.0528(18) Uani 1 1 d U
C21 C 0.9488(8) 0.0567(7) 0.2405(6) 0.0518(18) Uani 1 1 d U
H21 H 1.0007 0.0692 0.2232 0.062 Uiso 1 1 calc R
C22 C 1.0082(9) -0.0840(7) 0.2592(6) 0.056(2) Uani 1 1 d U
C23 C 0.6258(5) -0.0832(6) 0.3551(5) 0.100(2) Uani 1 1 d GU
C24 C 0.5400(6) -0.0461(6) 0.3312(5) 0.104(2) Uani 1 1 d GU
H24 H 0.5357 0.0004 0.3044 0.125 Uiso 1 1 calc R
C25 C 0.4606(5) -0.0786(7) 0.3475(6) 0.109(2) Uani 1 1 d GU
H25 H 0.4032 -0.0538 0.3315 0.130 Uiso 1 1 calc R
C26 C 0.4670(6) -0.1481(7) 0.3876(6) 0.112(2) Uani 1 1 d GU
H26 H 0.4139 -0.1698 0.3985 0.135 Uiso 1 1 calc R
C27 C 0.5528(8) -0.1852(6) 0.4115(6) 0.115(2) Uani 1 1 d GU
H27 H 0.5571 -0.2317 0.4384 0.138 Uiso 1 1 calc R
C28 C 0.6322(6) -0.1527(6) 0.3953(5) 0.114(2) Uani 1 1 d GU
H28 H 0.6896 -0.1775 0.4112 0.137 Uiso 1 1 calc R
C29 C 0.8127(7) 0.3983(7) 0.1024(5) 0.0491(19) Uani 1 1 d U
C30 C 0.7498(7) 0.4218(7) 0.0352(5) 0.0448(17) Uani 1 1 d U
C31 C 0.6701(7) 0.4669(7) 0.0339(6) 0.0501(18) Uani 1 1 d U
H31 H 0.6535 0.4815 0.0747 0.060 Uiso 1 1 calc R
C32 C 0.6165(8) 0.4893(7) -0.0288(6) 0.0549(17) Uani 1 1 d U
C33 C 0.6392(7) 0.4667(7) -0.0900(5) 0.0509(18) Uani 1 1 d U
H33 H 0.6021 0.4813 -0.1325 0.061 Uiso 1 1 calc R
C34 C 0.7202(7) 0.4210(7) -0.0854(5) 0.0465(17) Uani 1 1 d U
C35 C 0.7741(7) 0.4013(6) -0.0240(5) 0.0448(17) Uani 1 1 d U
H35 H 0.8291 0.3731 -0.0222 0.054 Uiso 1 1 calc R
C36 C 0.7481(7) 0.3953(7) -0.1498(5) 0.0470(19) Uani 1 1 d U
C37 C 0.4303(5) 0.6005(5) 0.0096(5) 0.101(2) Uani 1 1 d GU
C38 C 0.4134(7) 0.6311(7) 0.0708(5) 0.117(2) Uani 1 1 d GU
H38 H 0.4547 0.6201 0.1126 0.140 Uiso 1 1 calc R
C39 C 0.3348(8) 0.6780(7) 0.0697(6) 0.116(2) Uani 1 1 d GU
H39 H 0.3235 0.6984 0.1106 0.139 Uiso 1 1 calc R
C40 C 0.2731(6) 0.6944(7) 0.0073(7) 0.1154(19) Uani 1 1 d GU
H40 H 0.2205 0.7258 0.0065 0.138 Uiso 1 1 calc R
C41 C 0.2900(6) 0.6638(7) -0.0539(6) 0.116(2) Uani 1 1 d GU
H41 H 0.2487 0.6748 -0.0957 0.139 Uiso 1 1 calc R
C42 C 0.3685(7) 0.6169(7) -0.0528(5) 0.111(2) Uani 1 1 d GU
H42 H 0.3798 0.5965 -0.0937 0.133 Uiso 1 1 calc R
C43 C 1.0370(7) 0.4351(7) 0.2491(6) 0.0484(19) Uani 1 1 d U
C44 C 1.1264(7) 0.4809(7) 0.2507(6) 0.0486(17) Uani 1 1 d U
C45 C 1.2026(7) 0.4397(8) 0.2413(6) 0.0536(19) Uani 1 1 d U
H45 H 1.2014 0.3838 0.2359 0.064 Uiso 1 1 calc R
C46 C 1.2823(9) 0.4841(8) 0.2402(7) 0.0640(17) Uani 1 1 d U
C47 C 1.2862(8) 0.5671(7) 0.2493(6) 0.0536(19) Uani 1 1 d U
H47 H 1.3407 0.5959 0.2502 0.064 Uiso 1 1 calc R
C48 C 1.2070(7) 0.6052(7) 0.2568(6) 0.0492(17) Uani 1 1 d U
C49 C 1.1276(8) 0.5624(7) 0.2585(5) 0.0483(17) Uani 1 1 d U
H49 H 1.0748 0.5893 0.2651 0.058 Uiso 1 1 calc R
C50 C 1.2090(8) 0.6933(7) 0.2640(6) 0.0511(19) Uani 1 1 d U
C51 C 1.4493(5) 0.3380(6) 0.2233(5) 0.114(2) Uani 1 1 d GU
C52 C 1.4467(7) 0.2540(7) 0.2202(6) 0.127(2) Uani 1 1 d GU
H52 H 1.3936 0.2264 0.2252 0.153 Uiso 1 1 calc R
C53 C 1.5234(8) 0.2111(6) 0.2097(7) 0.132(2) Uani 1 1 d GU
H53 H 1.5216 0.1549 0.2076 0.158 Uiso 1 1 calc R
C54 C 1.6028(7) 0.2523(8) 0.2022(7) 0.128(2) Uani 1 1 d GU
H54 H 1.6541 0.2236 0.1952 0.154 Uiso 1 1 calc R
C55 C 1.6055(6) 0.3363(8) 0.2053(6) 0.127(2) Uani 1 1 d GU
H55 H 1.6586 0.3638 0.2003 0.152 Uiso 1 1 calc R
C56 C 1.5287(7) 0.3792(6) 0.2159(6) 0.126(2) Uani 1 1 d GU
H56 H 1.5305 0.4354 0.2180 0.151 Uiso 1 1 calc R
C57 C 0.9784(10) -0.2438(10) 0.4753(7) 0.089(3) Uani 1 1 d U
H57 H 1.0354 -0.2191 0.4930 0.106 Uiso 1 1 calc R
C58 C 0.8460(12) -0.3215(13) 0.4931(9) 0.128(5) Uani 1 1 d U
H58A H 0.7957 -0.2915 0.5044 0.192 Uiso 1 1 calc R
H58B H 0.8489 -0.3743 0.5137 0.192 Uiso 1 1 calc R
H58C H 0.8358 -0.3268 0.4438 0.192 Uiso 1 1 calc R
C59 C 0.9730(12) -0.2726(13) 0.5961(7) 0.116(5) Uani 1 1 d U
H59A H 1.0309 -0.2437 0.6046 0.175 Uiso 1 1 calc R
H59B H 0.9832 -0.3259 0.6155 0.175 Uiso 1 1 calc R
H59C H 0.9297 -0.2442 0.6172 0.175 Uiso 1 1 calc R
C60 C 0.8599(11) -0.3650(12) 0.2502(9) 0.103(5) Uani 1 1 d U
H60 H 0.8637 -0.4202 0.2420 0.123 Uiso 1 1 calc R
C61 C 0.7648(14) -0.2440(14) 0.2577(12) 0.159(5) Uani 1 1 d U
H61A H 0.8042 -0.2354 0.3027 0.239 Uiso 1 1 calc R
H61B H 0.7009 -0.2379 0.2602 0.239 Uiso 1 1 calc R
H61C H 0.7796 -0.2050 0.2260 0.239 Uiso 1 1 calc R
C62 C 0.6970(13) -0.3824(13) 0.2020(11) 0.143(6) Uani 1 1 d U
H62A H 0.7132 -0.4244 0.1734 0.214 Uiso 1 1 calc R
H62B H 0.6501 -0.3482 0.1747 0.214 Uiso 1 1 calc R
H62C H 0.6734 -0.4062 0.2387 0.214 Uiso 1 1 calc R
C63 C 1.0657(10) -0.4164(10) 0.4113(7) 0.082(3) Uani 1 1 d U
H63 H 1.0226 -0.4374 0.3739 0.098 Uiso 1 1 calc R
C64 C 1.0437(12) -0.5405(10) 0.4740(9) 0.123(5) Uani 1 1 d U
H64A H 1.0019 -0.5532 0.4309 0.185 Uiso 1 1 calc R
H64B H 1.0098 -0.5389 0.5100 0.185 Uiso 1 1 calc R
H64C H 1.0913 -0.5812 0.4846 0.185 Uiso 1 1 calc R
C65 C 1.1532(13) -0.4285(12) 0.5306(9) 0.125(5) Uani 1 1 d U
H65A H 1.1826 -0.3808 0.5181 0.188 Uiso 1 1 calc R
H65B H 1.1997 -0.4686 0.5480 0.188 Uiso 1 1 calc R
H65C H 1.1201 -0.4153 0.5656 0.188 Uiso 1 1 calc R
C66 C 1.0355(14) 0.1875(13) 0.0180(9) 0.136(2) Uani 1 1 d U
H66 H 1.0781 0.1603 0.0521 0.163 Uiso 1 1 calc R
C67 C 0.9714(16) 0.2084(14) -0.1034(10) 0.163(5) Uani 1 1 d U
H67A H 0.9085 0.1897 -0.1089 0.244 Uiso 1 1 calc R
H67B H 0.9925 0.1976 -0.1448 0.244 Uiso 1 1 calc R
H67C H 0.9739 0.2655 -0.0945 0.244 Uiso 1 1 calc R
C68 C 1.0874(16) 0.0895(14) -0.0587(11) 0.167(5) Uani 1 1 d U
H68A H 1.1518 0.0963 -0.0362 0.250 Uiso 1 1 calc R
H68B H 1.0820 0.0829 -0.1074 0.250 Uiso 1 1 calc R
H68C H 1.0630 0.0425 -0.0405 0.250 Uiso 1 1 calc R
C69 C 1.1641(10) 0.2116(8) 0.2244(8) 0.079(4) Uani 1 1 d U
H69 H 1.1457 0.2372 0.2609 0.095 Uiso 1 1 calc R
C70 C 1.2349(13) 0.1003(11) 0.1772(10) 0.124(5) Uani 1 1 d U
H70A H 1.1905 0.0576 0.1636 0.186 Uiso 1 1 calc R
H70B H 1.2965 0.0779 0.1894 0.186 Uiso 1 1 calc R
H70C H 1.2310 0.1376 0.1396 0.186 Uiso 1 1 calc R
C71 C 1.2361(12) 0.1083(10) 0.3081(9) 0.112(5) Uani 1 1 d U
H71A H 1.2307 0.1487 0.3417 0.169 Uiso 1 1 calc R
H71B H 1.2986 0.0876 0.3179 0.169 Uiso 1 1 calc R
H71C H 1.1935 0.0649 0.3101 0.169 Uiso 1 1 calc R
C72 C 1.0580(15) 0.4164(15) 0.0285(11) 0.145(3) Uani 1 1 d U
H72 H 1.0061 0.3912 0.0013 0.174 Uiso 1 1 calc R
C73 C 1.0705(17) 0.4893(16) -0.0714(12) 0.179(6) Uani 1 1 d U
H73A H 1.0661 0.4423 -0.1003 0.269 Uiso 1 1 calc R
H73B H 1.1161 0.5257 -0.0819 0.269 Uiso 1 1 calc R
H73C H 1.0112 0.5159 -0.0794 0.269 Uiso 1 1 calc R
C74 C 1.1901(16) 0.4998(16) 0.0463(12) 0.169(6) Uani 1 1 d U
H74A H 1.1781 0.5514 0.0647 0.253 Uiso 1 1 calc R
H74B H 1.2374 0.5056 0.0204 0.253 Uiso 1 1 calc R
H74C H 1.2110 0.4624 0.0836 0.253 Uiso 1 1 calc R
Mn1 Mn 0.86942(10) 0.37880(9) 0.25030(7) 0.0396(4) Uani 1 1 d .
Mn2 Mn 1.19152(11) -0.14864(10) 0.25337(8) 0.0447(4) Uani 1 1 d .
Mn3 Mn 1.01007(11) 0.30151(10) 0.13469(8) 0.0440(4) Uani 1 1 d .
Mn4 Mn 1.04045(11) -0.25249(10) 0.33905(8) 0.0489(4) Uani 1 1 d .
N1 N 0.5823(7) 0.5732(6) 0.4644(5) 0.063(3) Uani 1 1 d .
N2 N 0.5643(7) 0.5885(7) 0.5192(6) 0.071(3) Uani 1 1 d .
N3 N 0.7078(7) 0.0031(7) 0.3070(6) 0.067(3) Uani 1 1 d .
N4 N 0.7095(8) -0.0609(9) 0.3369(7) 0.101(4) Uani 1 1 d .
N5 N 0.5309(7) 0.5335(7) -0.0373(5) 0.072(3) Uani 1 1 d .
N6 N 0.5116(8) 0.5519(8) 0.0162(6) 0.089(4) Uani 1 1 d .
N7 N 1.3694(6) 0.4455(7) 0.2335(7) 0.078(4) Uani 1 1 d .
N8 N 1.3631(7) 0.3731(8) 0.2308(7) 0.096(4) Uani 1 1 d .
N9 N 1.2141(9) 0.1444(8) 0.2388(7) 0.093(4) Uani 1 1 d .
N10 N 1.0311(11) 0.1661(10) -0.0454(7) 0.134(3) Uani 1 1 d U
N11 N 1.0966(13) 0.4664(12) -0.0031(8) 0.168(8) Uani 1 1 d .
N12 N 1.0870(9) -0.4609(8) 0.4688(7) 0.098(5) Uani 1 1 d .
N13 N 0.9340(8) -0.2787(8) 0.5195(7) 0.094(4) Uani 1 1 d .
N14 N 0.7810(9) -0.3333(8) 0.2317(10) 0.134(7) Uani 1 1 d .
O1 O 0.8614(6) 0.3758(6) 0.3569(4) 0.073(3) Uani 1 1 d .
O2 O 0.7660(6) 0.4602(7) 0.2950(4) 0.081(3) Uani 1 1 d .
O3 O 0.8542(5) 0.2554(5) 0.2397(4) 0.061(2) Uani 1 1 d U
O4 O 0.9544(5) 0.2062(4) 0.1817(4) 0.055(2) Uani 1 1 d U
O5 O 0.7898(6) 0.4181(6) 0.1572(4) 0.068(3) Uani 1 1 d .
O6 O 0.8832(5) 0.3608(6) 0.0997(4) 0.075(3) Uani 1 1 d .
O7 O 0.9722(5) 0.4724(5) 0.2664(5) 0.067(2) Uani 1 1 d .
O8 O 1.0296(5) 0.3633(4) 0.2324(4) 0.050(2) Uani 1 1 d .
O9 O 0.7652(5) 0.3876(5) 0.6454(3) 0.061(2) Uani 1 1 d .
O10 O 0.8635(6) 0.3257(5) 0.5943(4) 0.066(3) Uani 1 1 d .
O11 O 0.7084(5) 0.4184(5) -0.2072(3) 0.054(2) Uani 1 1 d .
O12 O 0.8173(5) 0.3517(6) -0.1434(4) 0.069(2) Uani 1 1 d .
O13 O 1.1347(5) 0.7297(4) 0.2684(3) 0.047(2) Uani 1 1 d .
O14 O 1.2790(5) 0.7343(5) 0.2617(4) 0.068(2) Uani 1 1 d .
O15 O 1.0761(6) 0.3953(5) 0.0879(4) 0.078(3) Uani 1 1 d U
O16 O 1.1410(5) 0.2417(6) 0.1692(4) 0.071(3) Uani 1 1 d .
O17 O 0.9904(6) 0.2382(6) 0.0363(4) 0.075(2) Uani 1 1 d U
O18 O 1.0801(6) -0.0673(5) 0.2415(5) 0.071(3) Uani 1 1 d .
O19 O 0.9856(6) -0.1528(6) 0.2768(5) 0.081(3) Uani 1 1 d .
O20 O 0.9479(6) -0.2427(6) 0.4129(5) 0.085(3) Uani 1 1 d .
O21 O 1.0980(6) -0.3518(5) 0.4047(4) 0.068(3) Uani 1 1 d .
O22 O 0.9352(7) -0.3298(6) 0.2790(5) 0.081(3) Uani 1 1 d .
O23 O 0.642(3) 0.777(3) 0.9911(15) 0.63(3) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 C1 O1 121.7(11) . .
O2 C1 C2 119.9(11) . .
O1 C1 C2 118.4(10) . .
C3 C2 C7 120.7(9) . .
C3 C2 C1 117.7(10) . .
C7 C2 C1 121.5(10) . .
C4 C3 C2 120.8(10) . .
C4 C3 H3 119.6 . .
C2 C3 H3 119.6 . .
C5 C4 C3 119.0(10) . .
C5 C4 C8 120.3(9) . .
C3 C4 C8 120.5(10) . .
C4 C5 C6 119.8(10) . .
C4 C5 H5 120.1 . .
C6 C5 H5 120.1 . .
C5 C6 C7 123.0(11) . .
C5 C6 N1 120.6(10) . .
C7 C6 N1 116.2(10) . .
C6 C7 C2 116.7(10) . .
C6 C7 H7 121.6 . .
C2 C7 H7 121.6 . .
O9 C8 O10 125.7(10) . .
O9 C8 C4 117.7(10) . .
O10 C8 C4 116.6(9) . .
C10 C9 C14 120.0 . .
C10 C9 N2 113.8(7) . .
C14 C9 N2 126.2(7) . .
C9 C10 C11 120.0 . .
C9 C10 H10 120.0 . .
C11 C10 H10 120.0 . .
C12 C11 C10 120.0 . .
C12 C11 H11 120.0 . .
C10 C11 H11 120.0 . .
C11 C12 C13 120.0 . .
C11 C12 H12 120.0 . .
C13 C12 H12 120.0 . .
C14 C13 C12 120.0 . .
C14 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
C13 C14 C9 120.0 . .
C13 C14 H14 120.0 . .
C9 C14 H14 120.0 . .
O3 C15 O4 127.2(10) . .
O3 C15 C16 118.3(10) . .
O4 C15 C16 114.4(10) . .
C21 C16 C17 121.2(11) . .
C21 C16 C15 121.0(10) . .
C17 C16 C15 117.7(10) . .
C18 C17 C16 116.5(11) . .
C18 C17 H17 121.7 . .
C16 C17 H17 121.7 . .
C19 C18 C17 123.3(12) . .
C19 C18 N3 121.7(11) . .
C17 C18 N3 114.5(11) . .
C18 C19 C20 118.5(12) . .
C18 C19 H19 120.8 . .
C20 C19 H19 120.8 . .
C21 C20 C19 119.3(11) . .
C21 C20 C22 121.4(11) . .
C19 C20 C22 119.3(10) . .
C20 C21 C16 121.2(11) . .
C20 C21 H21 119.4 . .
C16 C21 H21 119.4 . .
O18 C22 O19 125.9(12) . .
O18 C22 C20 120.1(11) . .
O19 C22 C20 113.9(11) . .
C24 C23 C28 120.0 . .
C24 C23 N4 125.4(8) . .
C28 C23 N4 114.3(8) . .
C25 C24 C23 120.0 . .
C25 C24 H24 120.0 . .
C23 C24 H24 120.0 . .
C26 C25 C24 120.0 . .
C26 C25 H25 120.0 . .
C24 C25 H25 120.0 . .
C25 C26 C27 120.0 . .
C25 C26 H26 120.0 . .
C27 C26 H26 120.0 . .
C28 C27 C26 120.0 . .
C28 C27 H27 120.0 . .
C26 C27 H27 120.0 . .
C27 C28 C23 120.0 . .
C27 C28 H28 120.0 . .
C23 C28 H28 120.0 . .
O6 C29 O5 124.6(10) . .
O6 C29 C30 117.1(9) . .
O5 C29 C30 118.2(10) . .
C35 C30 C31 120.6(10) . .
C35 C30 C29 118.8(9) . .
C31 C30 C29 120.6(9) . .
C32 C31 C30 118.4(10) . .
C32 C31 H31 120.8 . .
C30 C31 H31 120.8 . .
C31 C32 C33 121.5(10) . .
C31 C32 N5 123.9(10) . .
C33 C32 N5 114.5(10) . .
C32 C33 C34 117.4(10) . .
C32 C33 H33 121.3 . .
C34 C33 H33 121.3 . .
C35 C34 C33 120.9(10) . .
C35 C34 C36 119.4(9) . .
C33 C34 C36 119.6(9) . .
C34 C35 C30 121.0(10) . .
C34 C35 H35 119.5 . .
C30 C35 H35 119.5 . .
O11 C36 O12 119.3(9) . .
O11 C36 C34 123.2(10) . .
O12 C36 C34 117.4(9) . .
O11 C36 Mn2 60.7(5) . 2_755
O12 C36 Mn2 58.7(5) . 2_755
C34 C36 Mn2 175.5(8) . 2_755
C38 C37 C42 120.0 . .
C38 C37 N6 115.9(8) . .
C42 C37 N6 124.1(8) . .
C37 C38 C39 120.0 . .
C37 C38 H38 120.0 . .
C39 C38 H38 120.0 . .
C40 C39 C38 120.0 . .
C40 C39 H39 120.0 . .
C38 C39 H39 120.0 . .
C39 C40 C41 120.0 . .
C39 C40 H40 120.0 . .
C41 C40 H40 120.0 . .
C42 C41 C40 120.0 . .
C42 C41 H41 120.0 . .
C40 C41 H41 120.0 . .
C41 C42 C37 120.0 . .
C41 C42 H42 120.0 . .
C37 C42 H42 120.0 . .
O8 C43 O7 121.6(10) . .
O8 C43 C44 120.8(9) . .
O7 C43 C44 117.6(10) . .
C49 C44 C45 121.5(11) . .
C49 C44 C43 119.2(10) . .
C45 C44 C43 119.2(10) . .
C44 C45 C46 117.7(12) . .
C44 C45 H45 121.1 . .
C46 C45 H45 121.1 . .
C47 C46 C45 122.1(11) . .
C47 C46 N7 115.6(11) . .
C45 C46 N7 122.2(11) . .
C48 C47 C46 117.4(11) . .
C48 C47 H47 121.3 . .
C46 C47 H47 121.3 . .
C47 C48 C49 121.4(11) . .
C47 C48 C50 118.1(10) . .
C49 C48 C50 120.5(10) . .
C44 C49 C48 119.8(10) . .
C44 C49 H49 120.1 . .
C48 C49 H49 120.1 . .
O14 C50 O13 118.7(11) . .
O14 C50 C48 122.5(10) . .
O13 C50 C48 118.6(10) . .
C52 C51 C56 120.0 . .
C52 C51 N8 113.0(8) . .
C56 C51 N8 126.9(8) . .
C53 C52 C51 120.0 . .
C53 C52 H52 120.0 . .
C51 C52 H52 120.0 . .
C54 C53 C52 120.0 . .
C54 C53 H53 120.0 . .
C52 C53 H53 120.0 . .
C53 C54 C55 120.0 . .
C53 C54 H54 120.0 . .
C55 C54 H54 120.0 . .
C56 C55 C54 120.0 . .
C56 C55 H55 120.0 . .
C54 C55 H55 120.0 . .
C55 C56 C51 120.0 . .
C55 C56 H56 120.0 . .
C51 C56 H56 120.0 . .
O20 C57 N13 123.3(14) . .
O20 C57 H57 118.3 . .
N13 C57 H57 118.3 . .
N13 C58 H58A 109.5 . .
N13 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
N13 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
N13 C59 H59A 109.5 . .
N13 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
N13 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
N14 C60 O22 126.8(18) . .
N14 C60 H60 116.6 . .
O22 C60 H60 116.6 . .
N14 C61 H61A 109.5 . .
N14 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
N14 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
N14 C62 H62A 109.5 . .
N14 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
N14 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
O21 C63 N12 124.5(14) . .
O21 C63 H63 117.7 . .
N12 C63 H63 117.7 . .
N12 C64 H64A 109.5 . .
N12 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
N12 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
N12 C65 H65A 109.5 . .
N12 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
N12 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
O17 C66 N10 125.9(18) . .
O17 C66 H66 117.1 . .
N10 C66 H66 117.1 . .
N10 C67 H67A 109.5 . .
N10 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
N10 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
N10 C68 H68A 109.5 . .
N10 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
N10 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
O16 C69 N9 125.5(15) . .
O16 C69 H69 117.3 . .
N9 C69 H69 117.3 . .
N9 C70 H70A 109.5 . .
N9 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
N9 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
N9 C71 H71A 109.5 . .
N9 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
N9 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
O15 C72 N11 131(2) . .
O15 C72 H72 114.4 . .
N11 C72 H72 114.4 . .
N11 C73 H73A 109.5 . .
N11 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
N11 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
N11 C74 H74A 109.5 . .
N11 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
N11 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
O3 Mn1 O5 101.1(3) . .
O3 Mn1 O7 142.2(3) . .
O5 Mn1 O7 98.5(4) . .
O3 Mn1 O1 92.8(3) . .
O5 Mn1 O1 138.3(3) . .
O7 Mn1 O1 93.6(3) . .
O3 Mn1 O2 122.7(3) . .
O5 Mn1 O2 82.6(3) . .
O7 Mn1 O2 91.6(3) . .
O1 Mn1 O2 57.1(3) . .
O3 Mn1 O8 88.2(3) . .
O5 Mn1 O8 105.8(3) . .
O7 Mn1 O8 55.3(3) . .
O1 Mn1 O8 113.8(3) . .
O2 Mn1 O8 146.3(3) . .
O9 Mn2 O18 89.2(3) 2_746 .
O9 Mn2 O12 157.4(3) 2_746 2_745
O18 Mn2 O12 91.0(3) . 2_745
O9 Mn2 O11 99.8(3) 2_746 2_745
O18 Mn2 O11 102.2(3) . 2_745
O12 Mn2 O11 58.1(3) 2_745 2_745
O9 Mn2 O13 100.1(3) 2_746 1_545
O18 Mn2 O13 106.6(3) . 1_545
O12 Mn2 O13 101.5(3) 2_745 1_545
O11 Mn2 O13 144.9(3) 2_745 1_545
O9 Mn2 O14 97.3(3) 2_746 1_545
O18 Mn2 O14 163.1(3) . 1_545
O12 Mn2 O14 88.9(3) 2_745 1_545
O11 Mn2 O14 92.1(3) 2_745 1_545
O13 Mn2 O14 56.9(3) 1_545 1_545
O9 Mn2 C36 128.6(3) 2_746 2_745
O18 Mn2 C36 97.8(3) . 2_745
O12 Mn2 C36 29.2(3) 2_745 2_745
O11 Mn2 C36 28.9(3) 2_745 2_745
O13 Mn2 C36 125.6(3) 1_545 2_745
O14 Mn2 C36 90.4(3) 1_545 2_745
O6 Mn3 O4 95.1(3) . .
O6 Mn3 O16 179.0(4) . .
O4 Mn3 O16 85.7(3) . .
O6 Mn3 O15 88.7(4) . .
O4 Mn3 O15 176.2(3) . .
O16 Mn3 O15 90.4(4) . .
O6 Mn3 O8 90.3(3) . .
O4 Mn3 O8 86.6(3) . .
O16 Mn3 O8 90.1(3) . .
O15 Mn3 O8 93.8(3) . .
O6 Mn3 O17 89.9(3) . .
O4 Mn3 O17 93.0(3) . .
O16 Mn3 O17 89.7(3) . .
O15 Mn3 O17 86.6(4) . .
O8 Mn3 O17 179.6(3) . .
O19 Mn4 O10 90.3(3) . 2_746
O19 Mn4 O21 178.5(4) . .
O10 Mn4 O21 88.2(3) 2_746 .
O19 Mn4 O22 90.2(4) . .
O10 Mn4 O22 174.4(3) 2_746 .
O21 Mn4 O22 91.2(3) . .
O19 Mn4 O13 86.8(3) . 1_545
O10 Mn4 O13 92.9(3) 2_746 1_545
O21 Mn4 O13 93.7(3) . 1_545
O22 Mn4 O13 92.7(3) . 1_545
O19 Mn4 O20 96.9(4) . .
O10 Mn4 O20 88.1(3) 2_746 .
O21 Mn4 O20 82.7(4) . .
O22 Mn4 O20 86.3(4) . .
O13 Mn4 O20 176.2(3) 1_545 .
N2 N1 C6 113.6(10) . .
N1 N2 C9 113.8(10) . .
N4 N3 C18 111.5(11) . .
N3 N4 C23 115.5(11) . .
N6 N5 C32 113.8(10) . .
N5 N6 C37 115.2(10) . .
N8 N7 C46 112.2(10) . .
N7 N8 C51 110.2(10) . .
C69 N9 C71 122.4(15) . .
C69 N9 C70 115.6(14) . .
C71 N9 C70 121.4(13) . .
C66 N10 C67 121.7(16) . .
C66 N10 C68 118.0(16) . .
C67 N10 C68 120.1(15) . .
C72 N11 C73 128(2) . .
C72 N11 C74 110.2(17) . .
C73 N11 C74 121.4(18) . .
C63 N12 C64 121.9(13) . .
C63 N12 C65 119.6(14) . .
C64 N12 C65 118.5(13) . .
C57 N13 C58 119.7(13) . .
C57 N13 C59 120.2(12) . .
C58 N13 C59 120.1(13) . .
C60 N14 C62 121.5(16) . .
C60 N14 C61 119.2(15) . .
C62 N14 C61 117.4(14) . .
C1 O1 Mn1 95.1(7) . .
C1 O2 Mn1 86.0(7) . .
C15 O3 Mn1 135.5(7) . .
C15 O4 Mn3 135.6(7) . .
C29 O5 Mn1 119.2(7) . .
C29 O6 Mn3 158.6(7) . .
C43 O7 Mn1 99.3(7) . .
C43 O8 Mn3 133.3(7) . .
C43 O8 Mn1 83.8(6) . .
Mn3 O8 Mn1 103.8(3) . .
C8 O9 Mn2 129.8(7) . 2_756
C8 O10 Mn4 141.0(7) . 2_756
C36 O11 Mn2 90.4(6) . 2_755
C36 O12 Mn2 92.2(6) . 2_755
C50 O13 Mn4 141.7(7) . 1_565
C50 O13 Mn2 93.6(7) . 1_565
Mn4 O13 Mn2 105.9(3) 1_565 1_565
C50 O14 Mn2 90.3(7) . 1_565
C72 O15 Mn3 127.7(13) . .
C69 O16 Mn3 122.8(9) . .
C66 O17 Mn3 130.4(11) . .
C22 O18 Mn2 122.1(8) . .
C22 O19 Mn4 141.2(8) . .
C57 O20 Mn4 121.9(9) . .
C63 O21 Mn4 129.8(9) . .
C60 O22 Mn4 166.0(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.230(13) .
C1 O1 1.241(14) .
C1 C2 1.501(15) .
C2 C3 1.387(14) .
C2 C7 1.390(15) .
C3 C4 1.384(14) .
C3 H3 0.9300 .
C4 C5 1.369(15) .
C4 C8 1.463(14) .
C5 C6 1.372(15) .
C5 H5 0.9300 .
C6 C7 1.381(15) .
C6 N1 1.457(15) .
C7 H7 0.9300 .
C8 O9 1.233(12) .
C8 O10 1.240(13) .
C9 C10 1.3900 .
C9 C14 1.3900 .
C9 N2 1.408(12) .
C10 C11 1.3900 .
C10 H10 0.9300 .
C11 C12 1.3900 .
C11 H11 0.9300 .
C12 C13 1.3900 .
C12 H12 0.9300 .
C13 C14 1.3900 .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 O3 1.237(13) .
C15 O4 1.244(13) .
C15 C16 1.510(15) .
C16 C21 1.352(16) .
C16 C17 1.394(16) .
C17 C18 1.379(17) .
C17 H17 0.9300 .
C18 C19 1.343(17) .
C18 N3 1.450(15) .
C19 C20 1.411(16) .
C19 H19 0.9300 .
C20 C21 1.350(15) .
C20 C22 1.497(17) .
C21 H21 0.9300 .
C22 O18 1.221(14) .
C22 O19 1.256(14) .
C23 C24 1.3900 .
C23 C28 1.3900 .
C23 N4 1.411(13) .
C24 C25 1.3900 .
C24 H24 0.9300 .
C25 C26 1.3900 .
C25 H25 0.9300 .
C26 C27 1.3900 .
C26 H26 0.9300 .
C27 C28 1.3900 .
C27 H27 0.9300 .
C28 H28 0.9300 .
C29 O6 1.221(13) .
C29 O5 1.253(13) .
C29 C30 1.496(14) .
C30 C35 1.347(14) .
C30 C31 1.387(15) .
C31 C32 1.368(15) .
C31 H31 0.9300 .
C32 C33 1.383(15) .
C32 N5 1.435(14) .
C33 C34 1.398(15) .
C33 H33 0.9300 .
C34 C35 1.338(14) .
C34 C36 1.491(14) .
C35 H35 0.9300 .
C36 O11 1.221(11) .
C36 O12 1.232(12) .
C36 Mn2 2.526(10) 2_755
C37 C38 1.3900 .
C37 C42 1.3900 .
C37 N6 1.425(13) .
C38 C39 1.3900 .
C38 H38 0.9300 .
C39 C40 1.3900 .
C39 H39 0.9300 .
C40 C41 1.3900 .
C40 H40 0.9300 .
C41 C42 1.3900 .
C41 H41 0.9300 .
C42 H42 0.9300 .
C43 O8 1.230(13) .
C43 O7 1.248(13) .
C43 C44 1.514(15) .
C44 C49 1.356(15) .
C44 C45 1.362(15) .
C45 C46 1.390(16) .
C45 H45 0.9300 .
C46 C47 1.384(17) .
C46 N7 1.465(15) .
C47 C48 1.364(15) .
C47 H47 0.9300 .
C48 C49 1.374(15) .
C48 C50 1.462(16) .
C49 H49 0.9300 .
C50 O14 1.244(13) .
C50 O13 1.269(12) .
C51 C52 1.3900 .
C51 C56 1.3900 .
C51 N8 1.435(13) .
C52 C53 1.3900 .
C52 H52 0.9300 .
C53 C54 1.3900 .
C53 H53 0.9300 .
C54 C55 1.3900 .
C54 H54 0.9300 .
C55 C56 1.3900 .
C55 H55 0.9300 .
C56 H56 0.9300 .
C57 O20 1.220(15) .
C57 N13 1.339(18) .
C57 H57 0.9300 .
C58 N13 1.467(19) .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
C59 N13 1.505(18) .
C59 H59A 0.9600 .
C59 H59B 0.9600 .
C59 H59C 0.9600 .
C60 N14 1.253(19) .
C60 O22 1.271(17) .
C60 H60 0.9300 .
C61 N14 1.60(3) .
C61 H61A 0.9600 .
C61 H61B 0.9600 .
C61 H61C 0.9600 .
C62 N14 1.49(2) .
C62 H62A 0.9600 .
C62 H62B 0.9600 .
C62 H62C 0.9600 .
C63 O21 1.189(16) .
C63 N12 1.335(18) .
C63 H63 0.9300 .
C64 N12 1.48(2) .
C64 H64A 0.9600 .
C64 H64B 0.9600 .
C64 H64C 0.9600 .
C65 N12 1.49(2) .
C65 H65A 0.9600 .
C65 H65B 0.9600 .
C65 H65C 0.9600 .
C66 O17 1.178(19) .
C66 N10 1.30(2) .
C66 H66 0.9300 .
C67 N10 1.46(2) .
C67 H67A 0.9600 .
C67 H67B 0.9600 .
C67 H67C 0.9600 .
C68 N10 1.57(3) .
C68 H68A 0.9600 .
C68 H68B 0.9600 .
C68 H68C 0.9600 .
C69 O16 1.184(16) .
C69 N9 1.330(18) .
C69 H69 0.9300 .
C70 N9 1.51(2) .
C70 H70A 0.9600 .
C70 H70B 0.9600 .
C70 H70C 0.9600 .
C71 N9 1.47(2) .
C71 H71A 0.9600 .
C71 H71B 0.9600 .
C71 H71C 0.9600 .
C72 O15 1.20(2) .
C72 N11 1.25(2) .
C72 H72 0.9300 .
C73 N11 1.38(2) .
C73 H73A 0.9600 .
C73 H73B 0.9600 .
C73 H73C 0.9600 .
C74 N11 1.60(3) .
C74 H74A 0.9600 .
C74 H74B 0.9600 .
C74 H74C 0.9600 .
Mn1 O3 2.058(8) .
Mn1 O5 2.061(8) .
Mn1 O7 2.139(8) .
Mn1 O1 2.148(7) .
Mn1 O2 2.351(9) .
Mn1 O8 2.478(7) .
Mn2 O9 2.057(7) 2_746
Mn2 O18 2.095(9) .
Mn2 O12 2.159(7) 2_745
Mn2 O11 2.202(7) 2_745
Mn2 O13 2.224(7) 1_545
Mn2 O14 2.310(8) 1_545
Mn2 C36 2.526(10) 2_745
Mn3 O6 2.088(8) .
Mn3 O4 2.090(7) .
Mn3 O16 2.140(8) .
Mn3 O15 2.151(8) .
Mn3 O8 2.156(7) .
Mn3 O17 2.178(8) .
Mn4 O19 2.109(9) .
Mn4 O10 2.143(8) 2_746
Mn4 O21 2.148(9) .
Mn4 O22 2.152(10) .
Mn4 O13 2.205(7) 1_545
Mn4 O20 2.223(9) .
N1 N2 1.204(14) .
N3 N4 1.210(16) .
N5 N6 1.198(14) .
N7 N8 1.200(15) .
O9 Mn2 2.057(7) 2_756
O10 Mn4 2.143(8) 2_756
O11 Mn2 2.202(7) 2_755
O12 Mn2 2.159(7) 2_755
O13 Mn4 2.205(7) 1_565
O13 Mn2 2.224(7) 1_565
O14 Mn2 2.310(8) 1_565
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O2 C1 C2 C3 179.1(11) . .
O1 C1 C2 C3 -2.1(17) . .
O2 C1 C2 C7 1.9(18) . .
O1 C1 C2 C7 -179.4(11) . .
C7 C2 C3 C4 -1.0(17) . .
C1 C2 C3 C4 -178.3(10) . .
C2 C3 C4 C5 -0.1(17) . .
C2 C3 C4 C8 174.5(10) . .
C3 C4 C5 C6 0.5(17) . .
C8 C4 C5 C6 -174.1(11) . .
C4 C5 C6 C7 0.1(19) . .
C4 C5 C6 N1 176.3(11) . .
C5 C6 C7 C2 -1.1(18) . .
N1 C6 C7 C2 -177.5(10) . .
C3 C2 C7 C6 1.6(17) . .
C1 C2 C7 C6 178.7(11) . .
C5 C4 C8 O9 -1.7(16) . .
C3 C4 C8 O9 -176.2(10) . .
C5 C4 C8 O10 -179.4(11) . .
C3 C4 C8 O10 6.1(16) . .
C14 C9 C10 C11 0.0 . .
N2 C9 C10 C11 -177.7(8) . .
C9 C10 C11 C12 0.0 . .
C10 C11 C12 C13 0.0 . .
C11 C12 C13 C14 0.0 . .
C12 C13 C14 C9 0.0 . .
C10 C9 C14 C13 0.0 . .
N2 C9 C14 C13 177.4(9) . .
O3 C15 C16 C21 -160.9(11) . .
O4 C15 C16 C21 16.7(15) . .
O3 C15 C16 C17 22.0(15) . .
O4 C15 C16 C17 -160.4(10) . .
C21 C16 C17 C18 2.6(17) . .
C15 C16 C17 C18 179.7(10) . .
C16 C17 C18 C19 -2.4(18) . .
C16 C17 C18 N3 -174.9(10) . .
C17 C18 C19 C20 1.7(19) . .
N3 C18 C19 C20 173.7(11) . .
C18 C19 C20 C21 -1.2(17) . .
C18 C19 C20 C22 179.3(11) . .
C19 C20 C21 C16 1.5(17) . .
C22 C20 C21 C16 -178.9(11) . .
C17 C16 C21 C20 -2.3(18) . .
C15 C16 C21 C20 -179.3(10) . .
C21 C20 C22 O18 4.4(18) . .
C19 C20 C22 O18 -176.1(11) . .
C21 C20 C22 O19 -175.9(11) . .
C19 C20 C22 O19 3.6(16) . .
C28 C23 C24 C25 0.0 . .
N4 C23 C24 C25 173.6(10) . .
C23 C24 C25 C26 0.0 . .
C24 C25 C26 C27 0.0 . .
C25 C26 C27 C28 0.0 . .
C26 C27 C28 C23 0.0 . .
C24 C23 C28 C27 0.0 . .
N4 C23 C28 C27 -174.3(9) . .
O6 C29 C30 C35 -0.6(16) . .
O5 C29 C30 C35 179.6(11) . .
O6 C29 C30 C31 -177.8(11) . .
O5 C29 C30 C31 2.4(16) . .
C35 C30 C31 C32 0.6(17) . .
C29 C30 C31 C32 177.7(11) . .
C30 C31 C32 C33 1.3(18) . .
C30 C31 C32 N5 177.8(11) . .
C31 C32 C33 C34 -1.1(18) . .
N5 C32 C33 C34 -177.9(11) . .
C32 C33 C34 C35 -1.1(17) . .
C32 C33 C34 C36 -179.8(11) . .
C33 C34 C35 C30 3.0(17) . .
C36 C34 C35 C30 -178.3(10) . .
C31 C30 C35 C34 -2.7(17) . .
C29 C30 C35 C34 -179.9(10) . .
C35 C34 C36 O11 -171.6(11) . .
C33 C34 C36 O11 7.1(17) . .
C35 C34 C36 O12 4.9(16) . .
C33 C34 C36 O12 -176.4(11) . .
C35 C34 C36 Mn2 -25(11) . 2_755
C33 C34 C36 Mn2 154(10) . 2_755
C42 C37 C38 C39 0.0 . .
N6 C37 C38 C39 -178.9(9) . .
C37 C38 C39 C40 0.0 . .
C38 C39 C40 C41 0.0 . .
C39 C40 C41 C42 0.0 . .
C40 C41 C42 C37 0.0 . .
C38 C37 C42 C41 0.0 . .
N6 C37 C42 C41 178.8(10) . .
O8 C43 C44 C49 169.7(10) . .
O7 C43 C44 C49 -11.5(16) . .
O8 C43 C44 C45 -7.7(16) . .
O7 C43 C44 C45 171.1(10) . .
C49 C44 C45 C46 0.1(17) . .
C43 C44 C45 C46 177.4(10) . .
C44 C45 C46 C47 1.1(18) . .
C44 C45 C46 N7 177.3(11) . .
C45 C46 C47 C48 -2.6(18) . .
N7 C46 C47 C48 -179.0(11) . .
C46 C47 C48 C49 2.9(17) . .
C46 C47 C48 C50 -177.8(10) . .
C45 C44 C49 C48 0.3(17) . .
C43 C44 C49 C48 -177.0(10) . .
C47 C48 C49 C44 -1.9(17) . .
C50 C48 C49 C44 178.9(10) . .
C47 C48 C50 O14 1.8(17) . .
C49 C48 C50 O14 -179.0(11) . .
C47 C48 C50 O13 177.4(10) . .
C49 C48 C50 O13 -3.4(16) . .
C56 C51 C52 C53 0.0 . .
N8 C51 C52 C53 176.9(9) . .
C51 C52 C53 C54 0.0 . .
C52 C53 C54 C55 0.0 . .
C53 C54 C55 C56 0.0 . .
C54 C55 C56 C51 0.0 . .
C52 C51 C56 C55 0.0 . .
N8 C51 C56 C55 -176.5(11) . .
C5 C6 N1 N2 9.4(17) . .
C7 C6 N1 N2 -174.0(11) . .
C6 N1 N2 C9 -172.8(9) . .
C10 C9 N2 N1 -175.8(9) . .
C14 C9 N2 N1 6.7(14) . .
C19 C18 N3 N4 19.4(18) . .
C17 C18 N3 N4 -167.9(12) . .
C18 N3 N4 C23 -178.6(10) . .
C24 C23 N4 N3 12.1(17) . .
C28 C23 N4 N3 -174.0(11) . .
C31 C32 N5 N6 2.5(19) . .
C33 C32 N5 N6 179.3(12) . .
C32 N5 N6 C37 176.0(10) . .
C38 C37 N6 N5 -172.1(10) . .
C42 C37 N6 N5 9.0(17) . .
C47 C46 N7 N8 174.9(13) . .
C45 C46 N7 N8 -1.5(19) . .
C46 N7 N8 C51 179.2(10) . .
C52 C51 N8 N7 179.7(11) . .
C56 C51 N8 N7 -3.6(17) . .
O16 C69 N9 C71 -176.8(14) . .
O16 C69 N9 C70 -6(2) . .
O17 C66 N10 C67 4(4) . .
O17 C66 N10 C68 -172(2) . .
O15 C72 N11 C73 -178(3) . .
O15 C72 N11 C74 5(4) . .
O21 C63 N12 C64 179.5(15) . .
O21 C63 N12 C65 2(2) . .
O20 C57 N13 C58 3(2) . .
O20 C57 N13 C59 -175.8(15) . .
O22 C60 N14 C62 -176.5(18) . .
O22 C60 N14 C61 -13(3) . .
O2 C1 O1 Mn1 -2.4(13) . .
C2 C1 O1 Mn1 178.9(9) . .
O3 Mn1 O1 C1 -126.5(8) . .
O5 Mn1 O1 C1 -16.3(10) . .
O7 Mn1 O1 C1 90.8(8) . .
O2 Mn1 O1 C1 1.3(7) . .
O8 Mn1 O1 C1 144.2(7) . .
O1 C1 O2 Mn1 2.2(12) . .
C2 C1 O2 Mn1 -179.1(10) . .
O3 Mn1 O2 C1 68.5(8) . .
O5 Mn1 O2 C1 167.0(8) . .
O7 Mn1 O2 C1 -94.6(8) . .
O1 Mn1 O2 C1 -1.3(7) . .
O8 Mn1 O2 C1 -85.4(9) . .
O4 C15 O3 Mn1 -20.2(19) . .
C16 C15 O3 Mn1 157.1(8) . .
O5 Mn1 O3 C15 92.8(11) . .
O7 Mn1 O3 C15 -27.2(13) . .
O1 Mn1 O3 C15 -126.7(11) . .
O2 Mn1 O3 C15 -178.8(10) . .
O8 Mn1 O3 C15 -13.0(11) . .
O3 C15 O4 Mn3 1.3(19) . .
C16 C15 O4 Mn3 -176.1(7) . .
O6 Mn3 O4 C15 -44.4(11) . .
O16 Mn3 O4 C15 136.0(11) . .
O15 Mn3 O4 C15 142(5) . .
O8 Mn3 O4 C15 45.7(10) . .
O17 Mn3 O4 C15 -134.5(10) . .
O6 C29 O5 Mn1 -4.7(16) . .
C30 C29 O5 Mn1 175.1(7) . .
O3 Mn1 O5 C29 -62.4(9) . .
O7 Mn1 O5 C29 85.1(9) . .
O1 Mn1 O5 C29 -169.6(8) . .
O2 Mn1 O5 C29 175.6(9) . .
O8 Mn1 O5 C29 28.9(9) . .
O5 C29 O6 Mn3 -3(3) . .
C30 C29 O6 Mn3 177.2(19) . .
O4 Mn3 O6 C29 67(3) . .
O16 Mn3 O6 C29 -138(23) . .
O15 Mn3 O6 C29 -114(3) . .
O8 Mn3 O6 C29 -20(3) . .
O17 Mn3 O6 C29 160(3) . .
O8 C43 O7 Mn1 -2.9(12) . .
C44 C43 O7 Mn1 178.2(8) . .
O3 Mn1 O7 C43 18.8(10) . .
O5 Mn1 O7 C43 -101.9(7) . .
O1 Mn1 O7 C43 118.1(7) . .
O2 Mn1 O7 C43 175.3(7) . .
O8 Mn1 O7 C43 1.5(6) . .
O7 C43 O8 Mn3 105.7(12) . .
C44 C43 O8 Mn3 -75.5(13) . .
O7 C43 O8 Mn1 2.5(10) . .
C44 C43 O8 Mn1 -178.7(10) . .
O6 Mn3 O8 C43 -61.5(10) . .
O4 Mn3 O8 C43 -156.6(9) . .
O16 Mn3 O8 C43 117.7(10) . .
O15 Mn3 O8 C43 27.2(10) . .
O17 Mn3 O8 C43 -179(100) . .
O6 Mn3 O8 Mn1 33.1(3) . .
O4 Mn3 O8 Mn1 -62.0(3) . .
O16 Mn3 O8 Mn1 -147.8(3) . .
O15 Mn3 O8 Mn1 121.8(3) . .
O17 Mn3 O8 Mn1 -85(43) . .
O3 Mn1 O8 C43 -171.0(6) . .
O5 Mn1 O8 C43 88.0(7) . .
O7 Mn1 O8 C43 -1.5(6) . .
O1 Mn1 O8 C43 -78.7(7) . .
O2 Mn1 O8 C43 -12.7(8) . .
O3 Mn1 O8 Mn3 55.9(3) . .
O5 Mn1 O8 Mn3 -45.2(4) . .
O7 Mn1 O8 Mn3 -134.6(4) . .
O1 Mn1 O8 Mn3 148.2(3) . .
O2 Mn1 O8 Mn3 -145.9(4) . .
O10 C8 O9 Mn2 10.7(18) . 2_756
C4 C8 O9 Mn2 -166.7(7) . 2_756
O9 C8 O10 Mn4 -7(2) . 2_756
C4 C8 O10 Mn4 170.4(8) . 2_756
O12 C36 O11 Mn2 0.7(11) . 2_755
C34 C36 O11 Mn2 177.2(10) . 2_755
O11 C36 O12 Mn2 -0.7(11) . 2_755
C34 C36 O12 Mn2 -177.4(9) . 2_755
O14 C50 O13 Mn4 -113.8(12) . 1_565
C48 C50 O13 Mn4 70.4(15) . 1_565
O14 C50 O13 Mn2 7.7(10) . 1_565
C48 C50 O13 Mn2 -168.1(9) . 1_565
O13 C50 O14 Mn2 -7.4(10) . 1_565
C48 C50 O14 Mn2 168.2(10) . 1_565
N11 C72 O15 Mn3 -175(2) . .
O6 Mn3 O15 C72 -56.7(16) . .
O4 Mn3 O15 C72 117(5) . .
O16 Mn3 O15 C72 122.9(16) . .
O8 Mn3 O15 C72 -146.9(16) . .
O17 Mn3 O15 C72 33.3(16) . .
N9 C69 O16 Mn3 144.6(12) . .
O6 Mn3 O16 C69 164(23) . .
O4 Mn3 O16 C69 -41.2(11) . .
O15 Mn3 O16 C69 139.2(11) . .
O8 Mn3 O16 C69 45.4(11) . .
O17 Mn3 O16 C69 -134.3(11) . .
N10 C66 O17 Mn3 -163.3(15) . .
O6 Mn3 O17 C66 -175.5(16) . .
O4 Mn3 O17 C66 -80.4(16) . .
O16 Mn3 O17 C66 5.3(17) . .
O15 Mn3 O17 C66 95.8(16) . .
O8 Mn3 O17 C66 -58(44) . .
O19 C22 O18 Mn2 -10.7(18) . .
C20 C22 O18 Mn2 169.0(8) . .
O9 Mn2 O18 C22 -82.6(10) 2_746 .
O12 Mn2 O18 C22 120.0(10) 2_745 .
O11 Mn2 O18 C22 177.5(9) 2_745 .
O13 Mn2 O18 C22 17.7(10) 1_545 .
O14 Mn2 O18 C22 30.5(17) 1_545 .
C36 Mn2 O18 C22 148.5(9) 2_745 .
O18 C22 O19 Mn4 46(2) . .
C20 C22 O19 Mn4 -133.9(11) . .
O10 Mn4 O19 C22 27.1(14) 2_746 .
O21 Mn4 O19 C22 43(14) . .
O22 Mn4 O19 C22 -158.5(15) . .
O13 Mn4 O19 C22 -65.8(14) 1_545 .
O20 Mn4 O19 C22 115.2(14) . .
N13 C57 O20 Mn4 -144.2(12) . .
O19 Mn4 O20 C57 -130.7(12) . .
O10 Mn4 O20 C57 -40.6(12) 2_746 .
O21 Mn4 O20 C57 47.9(12) . .
O22 Mn4 O20 C57 139.5(12) . .
O13 Mn4 O20 C57 65(5) 1_545 .
N12 C63 O21 Mn4 -152.6(12) . .
O19 Mn4 O21 C63 143(13) . .
O10 Mn4 O21 C63 159.3(12) 2_746 .
O22 Mn4 O21 C63 -15.1(12) . .
O13 Mn4 O21 C63 -107.9(12) 1_545 .
O20 Mn4 O21 C63 71.0(12) . .
N14 C60 O22 Mn4 34(6) . .
O19 Mn4 O22 C60 -68(4) . .
O10 Mn4 O22 C60 28(7) 2_746 .
O21 Mn4 O22 C60 112(4) . .
O13 Mn4 O22 C60 -155(4) 1_545 .
O20 Mn4 O22 C60 29(4) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.071 0.026 0.393 11 1 ' '
2 0.400 0.311 0.860 237 61 ' '
3 0.208 0.720 0.625 8 0 ' '
4 0.600 0.811 0.140 237 60 ' '
5 0.475 0.886 0.599 25 6 ' '
6 0.525 0.386 0.401 25 6 ' '
7 0.791 0.220 0.375 8 1 ' '
8 0.928 0.526 0.607 11 1 ' '
